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<p>The present work aims to explore the interaction of Lapachol with pristine, functionalized, and doped graphene sheets through the Density Functional Theory (DFT) method in both the gas phase and water solution. The results show that the reduction of the adsorption distance can improve the strength of the interaction, solubility, and charge transfer. Lapachol is adsorbed in a nearly parallel manner on the graphene surface to maximize the π-π stacking effect. The adsorption is dominated by van der Waals forces to achieve the optimal balance of stability and controlled release. The electronic structure calculations indicate that the bandgap of graphene is highly responsive to structural changes, decreasing by 41.2% upon adsorption from 3.49 to 2.06&#xa0;eV and to 0.98&#xa0;eV for the doped systems (N, B, Si). This is also supported by the increased dipole moment and charge transfer, indicating effective interactions. Among the systems considered, oxygen functionalization of graphene (GOH and GOOH) has demonstrated superior stability and reactivity by showing significant Fermi level shift (up to −&#xa0;0.58&#xa0;eV), increased work function, high electrophilicity (around 9.7&#xa0;eV), and hardness values (around 0.95&#xa0;eV). In contrast, the doped systems show increased electronic activity. This is supported by the DOS/PDOS plots showing increased states at the Fermi level, decreased band gap, and increased conductivity. Further, the QTAIM results also show increased covalent interactions (ρ ~ 0.28–0.36 a.u., G/|V| ~ 0.10–0.27), where the bond strength follows the order O–H &gt; N–H &gt; C–C. In addition, π-delocalization is also significant (ε ~ 0.34), indicating increased structural stability. Therefore, functionalized graphene offers optimal adsorption stability, while the doped systems offer superior electronic performance, making them hiGly promising nanocarriers for drug delivery applications.</p>

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Unveiling the potential of graphene nanocarriers for Lapachol delivery: a DFT study of adsorption behavior and electronic interactions

  • 期刊论文

  • 发表日期：

    2026年6月16日

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  • Enas Riyadh Wdaah,
  • Nuha Wazzan,
  • Faeq A. AL-Temimei

摘要

The present work aims to explore the interaction of Lapachol with pristine, functionalized, and doped graphene sheets through the Density Functional Theory (DFT) method in both the gas phase and water solution. The results show that the reduction of the adsorption distance can improve the strength of the interaction, solubility, and charge transfer. Lapachol is adsorbed in a nearly parallel manner on the graphene surface to maximize the π-π stacking effect. The adsorption is dominated by van der Waals forces to achieve the optimal balance of stability and controlled release. The electronic structure calculations indicate that the bandgap of graphene is highly responsive to structural changes, decreasing by 41.2% upon adsorption from 3.49 to 2.06 eV and to 0.98 eV for the doped systems (N, B, Si). This is also supported by the increased dipole moment and charge transfer, indicating effective interactions. Among the systems considered, oxygen functionalization of graphene (GOH and GOOH) has demonstrated superior stability and reactivity by showing significant Fermi level shift (up to − 0.58 eV), increased work function, high electrophilicity (around 9.7 eV), and hardness values (around 0.95 eV). In contrast, the doped systems show increased electronic activity. This is supported by the DOS/PDOS plots showing increased states at the Fermi level, decreased band gap, and increased conductivity. Further, the QTAIM results also show increased covalent interactions (ρ ~ 0.28–0.36 a.u., G/|V| ~ 0.10–0.27), where the bond strength follows the order O–H > N–H > C–C. In addition, π-delocalization is also significant (ε ~ 0.34), indicating increased structural stability. Therefore, functionalized graphene offers optimal adsorption stability, while the doped systems offer superior electronic performance, making them hiGly promising nanocarriers for drug delivery applications.